[(1S,2R,3S,4R,5R,6S)-2,5-dihydroxy-4-(2-methylbut-2-enoyloxy)-6-[(Z)-2-methylbut-2-enoyl]oxy-3-(2-methylpropoxy)cyclohexyl] 2-methylbut-2-enoate

Details

• Internal ID: 31b994c9-6ca8-4182-aed7-2bff43943ab8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,3S,4R,5R,6S)-2,5-dihydroxy-4-(2-methylbut-2-enoyloxy)-6-[(Z)-2-methylbut-2-enoyl]oxy-3-(2-methylpropoxy)cyclohexyl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(C(C(C1OC(=O)C(=CC)C)O)OC(=O)C(=CC)C)OCC(C)C)O
• SMILES (Isomeric): CC=C(C)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(=O)/C(=C\C)/C)O)OC(=O)C(=CC)C)OCC(C)C)O
• InChI: InChI=1S/C25H38O9/c1-9-14(6)23(28)32-20-18(27)22(34-25(30)16(8)11-3)21(33-24(29)15(7)10-2)17(26)19(20)31-12-13(4)5/h9-11,13,17-22,26-27H,12H2,1-8H3/b14-9?,15-10?,16-11-/t17-,18-,19+,20-,21+,22+/m1/s1
• InChI Key: WGUCBRBCJOYAQR-DHSKOCMCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₉
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.25158279 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 3.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.77%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.13%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.48%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	86.02%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.21%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	84.98%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.00%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.24%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.98%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.51%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.88%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.79%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.28%	94.00%

Plants that contains it

• Inula cappa

Cross-Links

• PubChem: 162818866
• LOTUS: LTS0179202
• wikiData: Q105304957